(2R)-2-azaniumyl-3-[(S)-methylsulfinyl]propanoate
Basic information
- CAS
32726-14-0- Standard SMILES
C[S@](=O)C[C@H]([NH3+])C(=O)[O-]- InChIKey
ZZLHPCSGGOGHFW-KTCWOMIQSA-N- Molecular formula
- C4H9NO3S
- Average molar mass
- 151.19 g/mol
- Monoisotopic mass
- 151.03031432
Overview
methiin has been reported in Allium ursinum, Brassica oleracea, and other organisms with data available.
Names & identifiers
- Preferred name
- (2R)-2-azaniumyl-3-[(S)-methylsulfinyl]propanoate
- IUPAC
- (2R)-2-azaniumyl-3-[(S)-methylsulfinyl]propanoate
- English name
- L-Alanine, 3-[(S)-methylsulfinyl]- (9CI)
- Molecular formula
- C4H9NO3S
- Molecular weight
- 151.19
Names & synonyms
((s)-Methylsulfinyl)-d-alanine(+)-S-Methyl-L-cysteine-S-oxideL-Cysteine, S-methyl-, S-oxide, [S(S)]-L-Alanine, 3-[(S)-methylsulfinyl]- (9CI)(+)-S-Methyl-L-cysteine-S-oxide (Methiin)(R)-2-Amino-3-((S)-methylsulfinyl)propanoic acid
Database identifiers
- CAS
32726-14-0- PubChem CID
- 40528043
Properties
Computed structural properties
- XLogP
- -3.6
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 130
Physicochemical properties
- Boiling point
- 428.2 · 428.2±40.0 °C(Predicted)
- Density
- 1.56 g/cm3 · 1.56 g/cm3
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- pka
- 1.85 · 1.85±0.10(Predicted)
- Appearance
- Off-white to yellow Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H335
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H315-H335
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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Related reactions
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Compound notes
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